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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:34:25 UTC

Update Date

2022-03-07 02:54:55 UTC

HMDB ID

HMDB0036435

Secondary Accession Numbers

HMDB36435

Metabolite Identification

Common Name

Lucidenic acid D2

Description

Cyclodehydroisolubimin belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Cyclodehydroisolubimin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061309082D          

 37 40  0  0  0  0            999 V2000
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    4.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    0.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    2.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27  5  1  0  0  0  0
 27 11  1  0  0  0  0
 27 18  1  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 25  1  0  0  0  0
 29  7  1  0  0  0  0
 29 20  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 15  2  0  0  0  0
 31 17  2  0  0  0  0
 32 19  2  0  0  0  0
 33 20  2  0  0  0  0
 34 21  2  0  0  0  0
 35 21  1  0  0  0  0
 36 24  2  0  0  0  0
 37 15  1  0  0  0  0
 37 25  1  0  0  0  0
M  END

HMDB0036435
     RDKit          3D
Lucidenic acid D2
 75 78  0  0  0  0  0  0  0  0999 V2000
   -3.0600   -3.9449    2.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -3.4556    1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -4.2099    0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081   -2.1605    1.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -1.7113    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008   -1.3449    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -1.7638    1.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411   -0.5026   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -0.2567   -1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    0.2380   -2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    0.4643   -3.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    0.4989   -1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    1.0089   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619    1.5268   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    0.7215   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105    2.9144   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085    1.8061    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5525    2.5644    1.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746    1.1999    2.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    0.8537    1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    0.0321    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -1.0818    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -0.5017   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -1.8207   -2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    0.5094   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    1.5008   -3.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    0.0260   -2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -0.5724   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    0.1355   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -0.1240   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -0.2386    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2397    0.6426    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082    2.0868    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    2.5584    2.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520    2.9823    0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -0.4945   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    0.7906    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -3.1433    3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468   -4.7772    2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -4.3993    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -2.5413   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.3360   -2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -0.4118   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    1.8930   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5095    0.5719    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4860    1.2433   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6488   -0.2665   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    3.5217   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254    2.8145   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    3.3399   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    1.9744    3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991    0.3386    2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303    0.3366    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    1.8137    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -1.7151   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -1.7329    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.6713    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -2.2320   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -1.5464   -3.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407   -2.5239   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448    0.8702   -2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -0.7500   -3.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939   -1.6605   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048    1.2573   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260   -0.3405   -2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5253   -1.0073   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    0.7184   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681   -0.0170    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236   -1.2793    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281    0.4433    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5167    0.4539    2.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715    3.8677    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042    1.4010    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    1.4493   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    0.4935    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 28 36  1  0
 36 37  1  0
 36  5  1  0
 21  8  1  0
 36 23  1  0
 21 13  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 35 72  1  0
 37 73  1  0
 37 74  1  0
 37 75  1  0
M  END


  Mrv0541 05061309082D          

 37 40  0  0  0  0            999 V2000
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    4.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    0.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    2.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  0  0  0  0
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 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27  5  1  0  0  0  0
 27 11  1  0  0  0  0
 27 18  1  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 25  1  0  0  0  0
 29  7  1  0  0  0  0
 29 20  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 15  2  0  0  0  0
 31 17  2  0  0  0  0
 32 19  2  0  0  0  0
 33 20  2  0  0  0  0
 34 21  2  0  0  0  0
 35 21  1  0  0  0  0
 36 24  2  0  0  0  0
 37 15  1  0  0  0  0
 37 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036435

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18,25H,8-13H2,1-7H3,(H,34,35)

> <INCHI_KEY>
LTJSBYAKDOGXLX-UHFFFAOYSA-N

> <FORMULA>
C29H38O8

> <MOLECULAR_WEIGHT>
514.6072

> <EXACT_MASS>
514.256668192

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
54.90955558575892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[16-(acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoic acid

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.903498382333334

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.856771524262335

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9437229240774605

> <JCHEM_PKA_STRONGEST_BASIC>
-6.810002617316754

> <JCHEM_POLAR_SURFACE_AREA>
131.88

> <JCHEM_REFRACTIVITY>
133.35649999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[16-(acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036435
     RDKit          3D
Lucidenic acid D2
 75 78  0  0  0  0  0  0  0  0999 V2000
   -3.0600   -3.9449    2.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -3.4556    1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -4.2099    0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081   -2.1605    1.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -1.7113    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008   -1.3449    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -1.7638    1.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411   -0.5026   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -0.2567   -1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    0.2380   -2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    0.4643   -3.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    0.4989   -1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    1.0089   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619    1.5268   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    0.7215   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105    2.9144   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085    1.8061    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5525    2.5644    1.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746    1.1999    2.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    0.8537    1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    0.0321    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -1.0818    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -0.5017   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -1.8207   -2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    0.5094   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    1.5008   -3.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    0.0260   -2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -0.5724   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    0.1355   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -0.1240   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -0.2386    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2397    0.6426    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082    2.0868    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    2.5584    2.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520    2.9823    0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -0.4945   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    0.7906    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -3.1433    3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468   -4.7772    2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -4.3993    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -2.5413   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.3360   -2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -0.4118   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    1.8930   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5095    0.5719    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4860    1.2433   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6488   -0.2665   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    3.5217   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254    2.8145   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    3.3399   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    1.9744    3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991    0.3386    2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303    0.3366    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    1.8137    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -1.7151   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -1.7329    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.6713    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -2.2320   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -1.5464   -3.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407   -2.5239   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448    0.8702   -2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -0.7500   -3.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939   -1.6605   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048    1.2573   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260   -0.3405   -2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5253   -1.0073   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    0.7184   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681   -0.0170    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236   -1.2793    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281    0.4433    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5167    0.4539    2.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715    3.8677    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042    1.4010    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    1.4493   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    0.4935    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 28 36  1  0
 36 37  1  0
 36  5  1  0
 21  8  1  0
 36 23  1  0
 21 13  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 35 72  1  0
 37 73  1  0
 37 74  1  0
 37 75  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   7.459   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.929  -0.051   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.791   0.621   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.718   3.456   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.334   7.730   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.943   1.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.180   1.533   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.244   3.245   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.811   9.179   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.442  -0.418   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.230  -0.006   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.824   1.819   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.189   4.461   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.373   6.011   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   14                                                       
CONECT    9    8   21                                                       
CONECT   10   11   19                                                       
CONECT   11   10   27                                                       
CONECT   12   16   20                                                       
CONECT   13   17   18                                                       
CONECT   14    1    8   16                                                  
CONECT   15    2   30   37                                                  
CONECT   16   12   14   28                                                  
CONECT   17   13   22   31                                                  
CONECT   18   13   26   27                                                  
CONECT   19   10   26   32                                                  
CONECT   20   12   29   33                                                  
CONECT   21    9   34   35                                                  
CONECT   22   17   23   29                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   36                                                  
CONECT   25   24   28   37                                                  
CONECT   26    3    4   18   19                                             
CONECT   27    5   11   18   23                                             
CONECT   28    6   16   25   29                                             
CONECT   29    7   20   22   28                                             
CONECT   30   15                                                            
CONECT   31   17                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   21                                                            
CONECT   36   24                                                            
CONECT   37   15   25                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0036435
HETATM    1  C1  UNL     1      -3.060  -3.945   2.428  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.154  -3.456   1.363  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.858  -4.210   0.423  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.608  -2.161   1.367  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.764  -1.711   0.369  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.601  -1.345   0.837  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.967  -1.764   1.949  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.441  -0.503  -0.050  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.040  -0.257  -1.288  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.953   0.238  -2.296  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.643   0.464  -3.490  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.369   0.499  -1.891  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.321   1.009  -0.481  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.662   1.527  -0.060  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.836   0.721  -0.480  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.811   2.914  -0.706  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.709   1.806   1.408  1.00  0.00           C  
HETATM   18  O5  UNL     1       5.552   2.564   1.810  1.00  0.00           O  
HETATM   19  C14 UNL     1       3.775   1.200   2.373  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.449   0.854   1.764  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.704   0.032   0.490  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.666  -1.082   0.809  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.348  -0.502  -1.633  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.470  -1.821  -2.386  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.039   0.509  -2.434  1.00  0.00           C  
HETATM   26  O6  UNL     1      -0.714   1.501  -3.029  1.00  0.00           O  
HETATM   27  C21 UNL     1      -2.475   0.026  -2.387  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.593  -0.572  -0.973  1.00  0.00           C  
HETATM   29  C23 UNL     1      -3.715   0.135  -0.319  1.00  0.00           C  
HETATM   30  C24 UNL     1      -4.964  -0.124  -1.159  1.00  0.00           C  
HETATM   31  C25 UNL     1      -4.044  -0.239   1.087  1.00  0.00           C  
HETATM   32  C26 UNL     1      -5.240   0.643   1.477  1.00  0.00           C  
HETATM   33  C27 UNL     1      -4.908   2.087   1.401  1.00  0.00           C  
HETATM   34  O7  UNL     1      -3.919   2.558   2.047  1.00  0.00           O  
HETATM   35  O8  UNL     1      -5.652   2.982   0.631  1.00  0.00           O  
HETATM   36  C28 UNL     1      -1.254  -0.494  -0.381  1.00  0.00           C  
HETATM   37  C29 UNL     1      -0.934   0.791   0.343  1.00  0.00           C  
HETATM   38  H1  UNL     1      -3.343  -3.143   3.122  1.00  0.00           H  
HETATM   39  H2  UNL     1      -2.547  -4.777   2.989  1.00  0.00           H  
HETATM   40  H3  UNL     1      -3.964  -4.399   1.963  1.00  0.00           H  
HETATM   41  H4  UNL     1      -0.629  -2.541  -0.365  1.00  0.00           H  
HETATM   42  H5  UNL     1       3.734   1.336  -2.521  1.00  0.00           H  
HETATM   43  H6  UNL     1       3.983  -0.412  -2.018  1.00  0.00           H  
HETATM   44  H7  UNL     1       2.624   1.893  -0.491  1.00  0.00           H  
HETATM   45  H8  UNL     1       6.509   0.572   0.414  1.00  0.00           H  
HETATM   46  H9  UNL     1       6.486   1.243  -1.232  1.00  0.00           H  
HETATM   47  H10 UNL     1       5.649  -0.267  -0.897  1.00  0.00           H  
HETATM   48  H11 UNL     1       3.922   3.522  -0.482  1.00  0.00           H  
HETATM   49  H12 UNL     1       5.025   2.814  -1.793  1.00  0.00           H  
HETATM   50  H13 UNL     1       5.741   3.340  -0.252  1.00  0.00           H  
HETATM   51  H14 UNL     1       3.581   1.974   3.165  1.00  0.00           H  
HETATM   52  H15 UNL     1       4.199   0.339   2.930  1.00  0.00           H  
HETATM   53  H16 UNL     1       1.830   0.337   2.495  1.00  0.00           H  
HETATM   54  H17 UNL     1       1.964   1.814   1.429  1.00  0.00           H  
HETATM   55  H18 UNL     1       3.809  -1.715  -0.095  1.00  0.00           H  
HETATM   56  H19 UNL     1       3.266  -1.733   1.595  1.00  0.00           H  
HETATM   57  H20 UNL     1       4.612  -0.671   1.216  1.00  0.00           H  
HETATM   58  H21 UNL     1      -1.483  -2.232  -2.368  1.00  0.00           H  
HETATM   59  H22 UNL     1      -0.281  -1.546  -3.465  1.00  0.00           H  
HETATM   60  H23 UNL     1       0.341  -2.524  -2.144  1.00  0.00           H  
HETATM   61  H24 UNL     1      -3.145   0.870  -2.542  1.00  0.00           H  
HETATM   62  H25 UNL     1      -2.642  -0.750  -3.147  1.00  0.00           H  
HETATM   63  H26 UNL     1      -2.894  -1.660  -1.039  1.00  0.00           H  
HETATM   64  H27 UNL     1      -3.605   1.257  -0.335  1.00  0.00           H  
HETATM   65  H28 UNL     1      -4.726  -0.340  -2.221  1.00  0.00           H  
HETATM   66  H29 UNL     1      -5.525  -1.007  -0.782  1.00  0.00           H  
HETATM   67  H30 UNL     1      -5.665   0.718  -1.138  1.00  0.00           H  
HETATM   68  H31 UNL     1      -3.268  -0.017   1.836  1.00  0.00           H  
HETATM   69  H32 UNL     1      -4.424  -1.279   1.131  1.00  0.00           H  
HETATM   70  H33 UNL     1      -6.128   0.443   0.888  1.00  0.00           H  
HETATM   71  H34 UNL     1      -5.517   0.454   2.550  1.00  0.00           H  
HETATM   72  H35 UNL     1      -5.871   3.868   1.018  1.00  0.00           H  
HETATM   73  H36 UNL     1      -1.804   1.401   0.586  1.00  0.00           H  
HETATM   74  H37 UNL     1      -0.233   1.449  -0.211  1.00  0.00           H  
HETATM   75  H38 UNL     1      -0.368   0.493   1.274  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   36   41
CONECT    6    7    7    8
CONECT    8    9    9   21
CONECT    9   10   23
CONECT   10   11   11   12
CONECT   12   13   42   43
CONECT   13   14   21   44
CONECT   14   15   16   17
CONECT   15   45   46   47
CONECT   16   48   49   50
CONECT   17   18   18   19
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22
CONECT   22   55   56   57
CONECT   23   24   25   36
CONECT   24   58   59   60
CONECT   25   26   26   27
CONECT   27   28   61   62
CONECT   28   29   36   63
CONECT   29   30   31   64
CONECT   30   65   66   67
CONECT   31   32   68   69
CONECT   32   33   70   71
CONECT   33   34   34   35
CONECT   35   72
CONECT   36   37
CONECT   37   73   74   75
END

HMDB0036435
     RDKit          3D
Lucidenic acid D2
 75 78  0  0  0  0  0  0  0  0999 V2000
   -3.0600   -3.9449    2.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -3.4556    1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -4.2099    0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081   -2.1605    1.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -1.7113    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008   -1.3449    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -1.7638    1.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411   -0.5026   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -0.2567   -1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    0.2380   -2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    0.4643   -3.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    0.4989   -1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    1.0089   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619    1.5268   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    0.7215   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105    2.9144   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085    1.8061    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5525    2.5644    1.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746    1.1999    2.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    0.8537    1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    0.0321    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -1.0818    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -0.5017   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -1.8207   -2.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    0.5094   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    1.5008   -3.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    0.0260   -2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -0.5724   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    0.1355   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -0.1240   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -0.2386    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2397    0.6426    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082    2.0868    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    2.5584    2.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520    2.9823    0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -0.4945   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    0.7906    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -3.1433    3.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468   -4.7772    2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -4.3993    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -2.5413   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.3360   -2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -0.4118   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    1.8930   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5095    0.5719    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4860    1.2433   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6488   -0.2665   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    3.5217   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254    2.8145   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    3.3399   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    1.9744    3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991    0.3386    2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303    0.3366    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    1.8137    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -1.7151   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -1.7329    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.6713    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -2.2320   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -1.5464   -3.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407   -2.5239   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448    0.8702   -2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -0.7500   -3.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939   -1.6605   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048    1.2573   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260   -0.3405   -2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5253   -1.0073   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    0.7184   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681   -0.0170    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236   -1.2793    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281    0.4433    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5167    0.4539    2.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715    3.8677    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042    1.4010    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    1.4493   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    0.4935    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 28 36  1  0
 36 37  1  0
 36  5  1  0
 21  8  1  0
 36 23  1  0
 21 13  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 35 72  1  0
 37 73  1  0
 37 74  1  0
 37 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,10-Epoxy-11-spirovetiven-2-one	HMDB
Sulfonium, dodecyldimethyl- iodide	HMDB
12b-Acetoxy-3,7,11,15-tetraoxo-25,26,27-trisnorlanost-8-en-24-Oic acid	HMDB
12b-Acetoxy-4,4,14-trimethyl-3,7,11,15-tetraoxochol-8-en-24-Oic acid, 9ci	HMDB
Lucidenic acid D	HMDB
4-[16-(Acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoate	Generator
Lucidenate D2	Generator

Chemical Formula

C₂₉H₃₈O₈

Average Molecular Weight

514.6072

Monoisotopic Molecular Weight

514.256668192

IUPAC Name

4-[16-(acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoic acid

Traditional Name

4-[16-(acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoic acid

CAS Registry Number

98665-16-8

SMILES

CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C29H38O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18,25H,8-13H2,1-7H3,(H,34,35)

InChI Key

LTJSBYAKDOGXLX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Oxepane
Tetrahydrofuran
Cyclic ketone
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036435)
Cell membrane (HMDB: HMDB0036435)

Cellular substructure

Extracellular (HMDB: HMDB0036435)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036435)

Source

Endogenous

Endogenous (HMDB: HMDB0036435)

Plant

Plant (HMDB: HMDB0036435)

Animal

Animal (HMDB: HMDB0036435)

Exogenous

Food

Food (HMDB: HMDB0036435)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036435)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036435)

Cellular process

Cell signaling (HMDB: HMDB0036435)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036435)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036435)

Nutrient

Nutrient (HMDB: HMDB0036435)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036435)

Emulsifier (HMDB: HMDB0036435)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0074 g/L	ALOGPS
logP	3.31	ALOGPS
logP	3.9	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	131.88 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.36 m³·mol⁻¹	ChemAxon
Polarizability	54.91 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	220.058	31661259
DarkChem	[M-H]-	209.764	31661259
DeepCCS	[M-2H]-	249.724	30932474
DeepCCS	[M+Na]+	225.138	30932474
AllCCS	[M+H]+	216.7	32859911
AllCCS	[M+H-H2O]+	215.2	32859911
AllCCS	[M+NH4]+	218.1	32859911
AllCCS	[M+Na]+	218.5	32859911
AllCCS	[M-H]-	222.6	32859911
AllCCS	[M+Na-2H]-	224.8	32859911
AllCCS	[M+HCOO]-	227.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lucidenic acid D2	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	5225.6	Standard polar	33892256
Lucidenic acid D2	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3147.3	Standard non polar	33892256
Lucidenic acid D2	CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3787.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lucidenic acid D2,1TMS,isomer #1	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3702.8	Semi standard non polar	33892256
Lucidenic acid D2,1TMS,isomer #2	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3572.7	Semi standard non polar	33892256
Lucidenic acid D2,1TMS,isomer #3	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3610.6	Semi standard non polar	33892256
Lucidenic acid D2,1TMS,isomer #4	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3585.0	Semi standard non polar	33892256
Lucidenic acid D2,1TMS,isomer #5	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3608.4	Semi standard non polar	33892256
Lucidenic acid D2,2TMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3503.1	Semi standard non polar	33892256
Lucidenic acid D2,2TMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3717.0	Standard non polar	33892256
Lucidenic acid D2,2TMS,isomer #10	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3459.2	Semi standard non polar	33892256
Lucidenic acid D2,2TMS,isomer #10	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3435.6	Standard non polar	33892256
Lucidenic acid D2,2TMS,isomer #2	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3510.4	Semi standard non polar	33892256
Lucidenic acid D2,2TMS,isomer #2	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3639.0	Standard non polar	33892256
Lucidenic acid D2,2TMS,isomer #3	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3478.1	Semi standard non polar	33892256
Lucidenic acid D2,2TMS,isomer #3	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3483.7	Standard non polar	33892256
Lucidenic acid D2,2TMS,isomer #4	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3521.8	Semi standard non polar	33892256
Lucidenic acid D2,2TMS,isomer #4	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3488.6	Standard non polar	33892256
Lucidenic acid D2,2TMS,isomer #5	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3448.9	Semi standard non polar	33892256
Lucidenic acid D2,2TMS,isomer #5	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3640.9	Standard non polar	33892256
Lucidenic acid D2,2TMS,isomer #6	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3428.5	Semi standard non polar	33892256
Lucidenic acid D2,2TMS,isomer #6	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3478.2	Standard non polar	33892256
Lucidenic acid D2,2TMS,isomer #7	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3439.5	Semi standard non polar	33892256
Lucidenic acid D2,2TMS,isomer #7	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3493.4	Standard non polar	33892256
Lucidenic acid D2,2TMS,isomer #8	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3486.4	Semi standard non polar	33892256
Lucidenic acid D2,2TMS,isomer #8	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3411.5	Standard non polar	33892256
Lucidenic acid D2,2TMS,isomer #9	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3434.5	Semi standard non polar	33892256
Lucidenic acid D2,2TMS,isomer #9	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3301.9	Standard non polar	33892256
Lucidenic acid D2,3TMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3374.7	Semi standard non polar	33892256
Lucidenic acid D2,3TMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3724.4	Standard non polar	33892256
Lucidenic acid D2,3TMS,isomer #10	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3393.4	Semi standard non polar	33892256
Lucidenic acid D2,3TMS,isomer #10	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3310.6	Standard non polar	33892256
Lucidenic acid D2,3TMS,isomer #2	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3353.2	Semi standard non polar	33892256
Lucidenic acid D2,3TMS,isomer #2	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3538.9	Standard non polar	33892256
Lucidenic acid D2,3TMS,isomer #3	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3377.1	Semi standard non polar	33892256
Lucidenic acid D2,3TMS,isomer #3	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3550.4	Standard non polar	33892256
Lucidenic acid D2,3TMS,isomer #4	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3355.9	Semi standard non polar	33892256
Lucidenic acid D2,3TMS,isomer #4	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3498.2	Standard non polar	33892256
Lucidenic acid D2,3TMS,isomer #5	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3405.9	Semi standard non polar	33892256
Lucidenic acid D2,3TMS,isomer #5	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3464.7	Standard non polar	33892256
Lucidenic acid D2,3TMS,isomer #6	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3341.6	Semi standard non polar	33892256
Lucidenic acid D2,3TMS,isomer #6	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3353.0	Standard non polar	33892256
Lucidenic acid D2,3TMS,isomer #7	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3379.0	Semi standard non polar	33892256
Lucidenic acid D2,3TMS,isomer #7	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3491.0	Standard non polar	33892256
Lucidenic acid D2,3TMS,isomer #8	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3382.4	Semi standard non polar	33892256
Lucidenic acid D2,3TMS,isomer #8	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3470.8	Standard non polar	33892256
Lucidenic acid D2,3TMS,isomer #9	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3342.8	Semi standard non polar	33892256
Lucidenic acid D2,3TMS,isomer #9	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3361.8	Standard non polar	33892256
Lucidenic acid D2,4TMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3301.7	Semi standard non polar	33892256
Lucidenic acid D2,4TMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3543.3	Standard non polar	33892256
Lucidenic acid D2,4TMS,isomer #2	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3337.6	Semi standard non polar	33892256
Lucidenic acid D2,4TMS,isomer #2	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3520.2	Standard non polar	33892256
Lucidenic acid D2,4TMS,isomer #3	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3277.4	Semi standard non polar	33892256
Lucidenic acid D2,4TMS,isomer #3	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3416.4	Standard non polar	33892256
Lucidenic acid D2,4TMS,isomer #4	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3312.3	Semi standard non polar	33892256
Lucidenic acid D2,4TMS,isomer #4	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3368.5	Standard non polar	33892256
Lucidenic acid D2,4TMS,isomer #5	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3332.5	Semi standard non polar	33892256
Lucidenic acid D2,4TMS,isomer #5	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O)C12C	3372.8	Standard non polar	33892256
Lucidenic acid D2,5TMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3294.1	Semi standard non polar	33892256
Lucidenic acid D2,5TMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C)C12C	3431.4	Standard non polar	33892256
Lucidenic acid D2,1TBDMS,isomer #1	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	3963.3	Semi standard non polar	33892256
Lucidenic acid D2,1TBDMS,isomer #2	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3826.5	Semi standard non polar	33892256
Lucidenic acid D2,1TBDMS,isomer #3	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	3858.6	Semi standard non polar	33892256
Lucidenic acid D2,1TBDMS,isomer #4	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3833.1	Semi standard non polar	33892256
Lucidenic acid D2,1TBDMS,isomer #5	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3853.5	Semi standard non polar	33892256
Lucidenic acid D2,2TBDMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	3973.1	Semi standard non polar	33892256
Lucidenic acid D2,2TBDMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4145.4	Standard non polar	33892256
Lucidenic acid D2,2TBDMS,isomer #10	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3920.1	Semi standard non polar	33892256
Lucidenic acid D2,2TBDMS,isomer #10	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3800.7	Standard non polar	33892256
Lucidenic acid D2,2TBDMS,isomer #2	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	3974.5	Semi standard non polar	33892256
Lucidenic acid D2,2TBDMS,isomer #2	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4030.0	Standard non polar	33892256
Lucidenic acid D2,2TBDMS,isomer #3	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	3965.0	Semi standard non polar	33892256
Lucidenic acid D2,2TBDMS,isomer #3	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	3885.2	Standard non polar	33892256
Lucidenic acid D2,2TBDMS,isomer #4	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4015.1	Semi standard non polar	33892256
Lucidenic acid D2,2TBDMS,isomer #4	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	3886.8	Standard non polar	33892256
Lucidenic acid D2,2TBDMS,isomer #5	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3904.3	Semi standard non polar	33892256
Lucidenic acid D2,2TBDMS,isomer #5	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	4022.5	Standard non polar	33892256
Lucidenic acid D2,2TBDMS,isomer #6	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3895.4	Semi standard non polar	33892256
Lucidenic acid D2,2TBDMS,isomer #6	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	3870.4	Standard non polar	33892256
Lucidenic acid D2,2TBDMS,isomer #7	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	3914.2	Semi standard non polar	33892256
Lucidenic acid D2,2TBDMS,isomer #7	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	3877.3	Standard non polar	33892256
Lucidenic acid D2,2TBDMS,isomer #8	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	3942.8	Semi standard non polar	33892256
Lucidenic acid D2,2TBDMS,isomer #8	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	3770.3	Standard non polar	33892256
Lucidenic acid D2,2TBDMS,isomer #9	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	3908.5	Semi standard non polar	33892256
Lucidenic acid D2,2TBDMS,isomer #9	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	3652.7	Standard non polar	33892256
Lucidenic acid D2,3TBDMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4018.4	Semi standard non polar	33892256
Lucidenic acid D2,3TBDMS,isomer #1	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4287.4	Standard non polar	33892256
Lucidenic acid D2,3TBDMS,isomer #10	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	4019.3	Semi standard non polar	33892256
Lucidenic acid D2,3TBDMS,isomer #10	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	3778.8	Standard non polar	33892256
Lucidenic acid D2,3TBDMS,isomer #2	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4014.0	Semi standard non polar	33892256
Lucidenic acid D2,3TBDMS,isomer #2	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4102.9	Standard non polar	33892256
Lucidenic acid D2,3TBDMS,isomer #3	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4036.7	Semi standard non polar	33892256
Lucidenic acid D2,3TBDMS,isomer #3	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4111.0	Standard non polar	33892256
Lucidenic acid D2,3TBDMS,isomer #4	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4024.6	Semi standard non polar	33892256
Lucidenic acid D2,3TBDMS,isomer #4	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4039.7	Standard non polar	33892256
Lucidenic acid D2,3TBDMS,isomer #5	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4060.0	Semi standard non polar	33892256
Lucidenic acid D2,3TBDMS,isomer #5	CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4000.9	Standard non polar	33892256
Lucidenic acid D2,3TBDMS,isomer #6	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	4030.8	Semi standard non polar	33892256
Lucidenic acid D2,3TBDMS,isomer #6	CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C12C	3874.1	Standard non polar	33892256
Lucidenic acid D2,3TBDMS,isomer #7	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	4002.4	Semi standard non polar	33892256
Lucidenic acid D2,3TBDMS,isomer #7	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C	4014.8	Standard non polar	33892256
Lucidenic acid D2,3TBDMS,isomer #8	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	4017.7	Semi standard non polar	33892256
Lucidenic acid D2,3TBDMS,isomer #8	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C(C)(C)C(=O)CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	3991.5	Standard non polar	33892256
Lucidenic acid D2,3TBDMS,isomer #9	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	3977.4	Semi standard non polar	33892256
Lucidenic acid D2,3TBDMS,isomer #9	CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC23C)C2(C)C(O[Si](C)(C)C(C)(C)C)=CC(C(C)CCC(=O)O)C12C	3848.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenic acid D2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-1000900000-cc454d5b2656e8660fd5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidenic acid D2 GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-4110390000-9f7adf703599678587bb	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D2 10V, Positive-QTOF	splash10-00mk-0000920000-4d8ccc0fae855948a63b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D2 20V, Positive-QTOF	splash10-0a4j-0000900000-11b52ef41bd2066b1cd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D2 40V, Positive-QTOF	splash10-0udj-4203900000-c8c24752c3e6436519e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D2 10V, Negative-QTOF	splash10-03di-1000980000-e618a0ff7e3156484915	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D2 20V, Negative-QTOF	splash10-0229-2000920000-851bd8607bc55bfedf8f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D2 40V, Negative-QTOF	splash10-0a4i-9020600000-4801a7eeaf89d17e467e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D2 10V, Positive-QTOF	splash10-014j-0000940000-a65aec04240080828611	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D2 20V, Positive-QTOF	splash10-0ac1-2005910000-9d00bb7e0f0f1ab8d945	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D2 40V, Positive-QTOF	splash10-0a4i-9315700000-487455b2601ba6ff1a1c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D2 10V, Negative-QTOF	splash10-03di-0000490000-9d2c8124577dded0746d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D2 20V, Negative-QTOF	splash10-08fu-9003780000-5a261deb9dab7afe2abc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidenic acid D2 40V, Negative-QTOF	splash10-052f-8003910000-7477f0486799ac9fa71c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016020

KNApSAcK ID

C00021575

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14258974

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Lucidenic acid D2 (HMDB0036435)

MOL for HMDB0036435 (Lucidenic acid D2)

3D MOL for HMDB0036435 (Lucidenic acid D2)

3D SDF for HMDB0036435 (Lucidenic acid D2)

3D-SDF for HMDB0036435 (Lucidenic acid D2)

PDB for HMDB0036435 (Lucidenic acid D2)

3D PDB for HMDB0036435 (Lucidenic acid D2)

SMILES for HMDB0036435 (Lucidenic acid D2)

INCHI for HMDB0036435 (Lucidenic acid D2)

Structure for HMDB0036435 (Lucidenic acid D2)

3D Structure for HMDB0036435 (Lucidenic acid D2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra